Search Results (3)

Photosynthetic water splitting, when synergized with hydrogen production catalyzed by hydrogenases, emerges as a promising avenue for clean and renewable energy. However, theoretical calculations have faced challenges in elucidating the low-lying spin states of iron–sulfur clusters, which are integral components of hydrogenases. To address this challenge, we employ the Extended Broken-Symmetry method for the computation of the cubane–[Fe₃S₄] cluster within the [FeNi] hydrogenase enzyme. This approach rectifies the error caused by spin contamination, allowing us to obtain the magnetic exchange coupling constant and the energy level of the low-lying state. We find that the Extended Broken-Symmetry method provides more accurate results for differences in bond length and the magnetic coupling constant. This accuracy assists in reconstructing the low-spin ground state force and determining the geometric structure of the ground state. By utilizing the Extended Broken-Symmetry method, we further highlight the significance of the geometric arrangement of metal centers in the cluster’s properties and gain deeper insights into the magnetic properties of transition metal iron–sulfur clusters at the reaction centers of hydrogenases. This research illuminates the untapped potential of hydrogenases and their promising role in the future of photosynthesis and sustainable energy production. Full article

We compare a relativistic and a nonrelativistic version of Ostrogradsky’s method for higher-time derivative theories extended to scalar field theories and consider as an alternative a multi-field variant. We apply the schemes to space–time rotated modified Korteweg–de Vries systems and, exploiting their integrability, to Hamiltonian systems built from space–time rotated inverse Legendre transformed higher-order charges of these systems. We derive the equal-time Poisson bracket structures of these theories, establish the integrability of the latter theories by means of the Painlevé test and construct exact analytical period benign solutions in terms of Jacobi elliptic functions to the classical equations of motion. The classical energies of these partially complex solutions are real when they respect a certain modified CPT-symmetry and complex when this symmetry is broken. The higher-order Cauchy and initial-boundary value problem are addressed analytically and numerically. Finally, we provide the explicit quantization of the simplest mKdV system, exhibiting the usual conundrum of having the choice between having to deal with either a theory that includes non-normalizable states or spectra that are unbounded from below. In our non-Hermitian system, the choice is dictated by the correct sign in the decay width. Full article

Optical vortices are beams of laser light with screw symmetry in their wavefront. With a corresponding azimuthal dependence in optical phase, they convey orbital angular momentum, and their methods of production and applications have become one of the most rapidly accelerating areas in optical physics and technology. It has been established that the quantum nature of electromagnetic radiation extends to properties conveyed by each individual photon in such beams. It is therefore of interest to identify and characterize the symmetry aspects of the quantized fields of vortex radiation that relate to the beam and become manifest in its interactions with matter. Chirality is a prominent example of one such aspect; many other facets also invite attention. Fundamental CPT symmetry is satisfied throughout the field of optics, and it plays significantly into manifestations of chirality where spatial parity is broken; duality symmetry between electric and magnetic fields is also involved in the detailed representation. From more specific considerations of spatial inversion, amongst which it emerges that the topological charge has the character of a pseudoscalar, other elements of spatial symmetry, beyond simple parity inversion, prove to repay additional scrutiny. A photon-based perspective on these features enables regard to be given to the salient quantum operators, paying heed to quantum uncertainty limits of observables. The analysis supports a persistence in features of significance for the material interactions of vortex beams, which may indicate further scope for suitably tailored experimental design. Full article